Information card for entry 4027619

Structure parameters

• Formula: C29 H31 N3 O5
• Calculated formula: C29 H31 N3 O5
• SMILES: O=C(Nc1cc2c(cc1)C1c3c(C2c2c1ccc(NC(=O)C)c2)cc(NC(=O)C)cc3)C.O=C(C)C.O
• Title of publication: Synthesis, Structures, and Solid State Self-Assemblies of Formyl and Acetyl Substituted Triptycenes and Their Derivatives
• Authors of publication: Peng-Fei Li; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9250 - 9259
• a: 13.114 ± 0.003 Å
• b: 23.968 ± 0.005 Å
• c: 9.0151 ± 0.0018 Å
• α: 90°
• β: 109 ± 0.03°
• γ: 90°
• Cell volume: 2679.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.1097
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No